BW9
Summary
| Name: | Chromium Protoporphyrin IX |
| Formula: | C34 H32 Cr N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 612.638 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C34H34N4O4.Cr/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; |
| InChIKey | InChI | 1.03 | QHVIRYFVPKUVCD-RGGAHWMASA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Cr][N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Cr][N]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Cr]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Cr]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C |
